2020 Fiscal Year Annual Research Report

2D Magnetism Based Upon Asymmetric Coordination Complexes - Screening via First-Principles Structure Prediction

Publicly Offered Research

Project Area	Coordination Asymmetry: Design of Asymmetric Coordination Sphere and Anisotropic Assembly for the Creation of Functional Molecules
Project/Area Number	19H04574
Research Institution	Kyoto University
Principal Investigator	Packwood Daniel 京都大学, 高等研究院, 講師 (40640884)
Project Period (FY)	2019-04-01 – 2021-03-31
Keywords	分子自己組織化 / 表面 / 構造予測 / 密度汎関数理論 / 進化アルゴリズム / 機械学習 / 磁気性
Outline of Annual Research Achievements	We created a new simulation method for self-assembly of asymmetric metal complexes on metallic surfaces, and used it to predict two-dimensional molecular assemblies with novel magnetic properties. During the research period, we created a new algorithm called Evolution Under Fire (EUF) which can optimize the configuration of metal complex molecules adsorbed to a surface. It was confirmed that EUF is about 10 - 20 % more successful than ordinary genetic algorithms for predicting self-assembled structures. With EUF, we succeed to predict the assembly of symmetric phthalocyanine complexes on Cu(111) surfaces and confirmed the ferromagnetic coupling property within the assembly. Simulations for asymmetric complexes will be completed within the next few months.
Research Progress Status	令和2年度が最終年度であるため、記入しない。
Strategy for Future Research Activity	令和2年度が最終年度であるため、記入しない。